(1S,2R)-1-(4-bromophenyl)-2-(4-fluorophenyl)but-3-en-1-ol

C16H14BrFO — CID 134967923

IUPAC(1S,2R)-1-(4-bromophenyl)-2-(4-fluorophenyl)but-3-en-1-ol
SMILESC=C[C@H](c1ccc(F)cc1)[C@H](O)c1ccc(Br)cc1
InChIInChI=1S/C16H14BrFO/c1-2-15(11-5-9-14(18)10-6-11)16(19)12-3-7-13(17)8-4-12/h2-10,15-16,19H,1H2/t15-,16-/m1/s1
InChIKeyKUWZVMSHVAGVQR-HZPDHXFCSA-N
MW321.19 g/mol
LogP4.59
Rot. Bonds4

About (1S,2R)-1-(4-bromophenyl)-2-(4-fluorophenyl)but-3-en-1-ol

(1S,2R)-1-(4-bromophenyl)-2-(4-fluorophenyl)but-3-en-1-ol (PubChem CID 134967923) has the molecular formula C16H14BrFO and a molecular weight of 321.19 g/mol. Its IUPAC name is (1S,2R)-1-(4-bromophenyl)-2-(4-fluorophenyl)but-3-en-1-ol.

Molecular Properties

Compound Name(1S,2R)-1-(4-bromophenyl)-2-(4-fluorophenyl)but-3-en-1-ol
PubChem CID134967923
Molecular FormulaC16H14BrFO
Molecular Weight321.19 g/mol
Exact Mass320.02
IUPAC Name(1S,2R)-1-(4-bromophenyl)-2-(4-fluorophenyl)but-3-en-1-ol
SMILESC=C[C@H](c1ccc(F)cc1)[C@H](O)c1ccc(Br)cc1
InChIInChI=1S/C16H14BrFO/c1-2-15(11-5-9-14(18)10-6-11)16(19)12-3-7-13(17)8-4-12/h2-10,15-16,19H,1H2/t15-,16-/m1/s1
InChIKeyKUWZVMSHVAGVQR-HZPDHXFCSA-N
XLogP4.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.19
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3-Bromophenyl)(phenyl)methanol
CID 285827
1-(4-Bromophenyl)ethanol
CID 95352
p-Bromobenzhydryl alcohol
CID 98221
(4-Bromophenyl)(cyclopropyl)methanol
CID 123566
Bromadiolone metabolite Unk 1
CID 139595396
Bromadiolone metabolite,M9
CID 139595937
Bis(4-bromophenyl)(phenyl)methanol
CID 4152948
1-(3-Bromophenyl)-2,2,2-trifluoroethan-1-ol
CID 23423062
4-Bromo-alpha-propylbenzenemethanol
CID 90739
4-Fluorobenzhydrol
CID 570753
(1S)-1-(4-bromophenyl)ethan-1-ol
CID 2734890
1-(4-Bromophenyl)-2,2,2-trifluoroethanol
CID 11219024

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(4-bromophenyl)-2-(4-fluorophenyl)but-3-en-1-ol?
The IUPAC name of (1S,2R)-1-(4-bromophenyl)-2-(4-fluorophenyl)but-3-en-1-ol (CID 134967923) is (1S,2R)-1-(4-bromophenyl)-2-(4-fluorophenyl)but-3-en-1-ol.
What is the SMILES notation for (1S,2R)-1-(4-bromophenyl)-2-(4-fluorophenyl)but-3-en-1-ol?
The canonical SMILES for (1S,2R)-1-(4-bromophenyl)-2-(4-fluorophenyl)but-3-en-1-ol is C=C[C@H](c1ccc(F)cc1)[C@H](O)c1ccc(Br)cc1.
What is the InChIKey of (1S,2R)-1-(4-bromophenyl)-2-(4-fluorophenyl)but-3-en-1-ol?
The InChIKey is KUWZVMSHVAGVQR-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H14BrFO/c1-2-15(11-5-9-14(18)10-6-11)16(19)12-3-7-13(17)8-4-12/h2-10,15-16,19H,1H2/t15-,16-/m1/s1.
What are the key properties of (1S,2R)-1-(4-bromophenyl)-2-(4-fluorophenyl)but-3-en-1-ol?
(1S,2R)-1-(4-bromophenyl)-2-(4-fluorophenyl)but-3-en-1-ol has a molecular weight of 321.19 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(4-bromophenyl)-2-(4-fluorophenyl)but-3-en-1-ol is sourced from PubChem (CID 134967923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).